MMsINC Database Search


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MMsINC code: MMs01022678

Type: Neutral
Formula: C₂₂H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCCC(=O)NCCOC

InChI:

InChI=1/C22H25FN2O2/c1-27-14-13-24-22(26)8-4-5-18-16-25(21-7-3-2-6-20(18)21)15-17-9-11-19(23)12-10-17/h2-3,6-7,9-12,16H,4-5,8,13-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3265 kcal/mol

Physical Properties
Molecular Weight: 368.452 g/mol	logS: -4.0656	SlogP: 4.18037	Reactive groups: 0

Topological Properties
Globularity: 0.0415587	Sterimol/B1: 2.33984	Sterimol/B2: 4.93387	Sterimol/B3: 5.06671
Sterimol/B4: 6.17952	Sterimol/L: 21.0566

Surface and Volume Properties
Accessible surface: 693.093	Positive charged surface: 471.638	Negative charged surface: 217.337	Volume: 368.625
Hydrophobic surface: 618.611	Hydrophilic surface: 74.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.